ChemRxiv · 2020 · 51 citations · 0 references
PharmacyChemistryMedicinal ChemistryComputational ChemistryComputational Medicinal ChemistryDrug DiscoveryBinding Affinity PredictionComputational Drug DiscoveryProtein-ligand DockingBenchmark DatasetsBinding Affinity AssessmentBinding Free EnergyBiomolecular Binding AffinityDrug - Target Binding Affinity PredictionDrug-target Binding Affinity PredictionProject BenchmarkingProtein-ligand Binding Free Energy Calculations
Here we present an evaluation of the binding affinity prediction accuracy of the free energy calculation method FEP+ on internal active drug discovery projects and on a large new public benchmark set.<br>